4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid

C28H31N3O6S — CID 155326265

About 4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid

4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid (PubChem CID 155326265) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
• PubChem CID: 155326265
• Molecular Formula: C28H31N3O6S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.19
• IUPAC Name: 4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
• SMILES: C[C@]1(CCC(=O)Nc2nccs2)NCCc2cc(OCC3CCCO3)c(Oc3ccc(C(=O)O)cc3)cc21
• InChI: InChI=1S/C28H31N3O6S/c1-28(10-8-25(32)31-27-29-12-14-38-27)22-16-24(37-20-6-4-18(5-7-20)26(33)34)23(15-19(22)9-11-30-28)36-17-21-3-2-13-35-21/h4-7,12,14-16,21,30H,2-3,8-11,13,17H2,1H3,(H,33,34)(H,29,31,32)/t21?,28-/m1/s1
• InChIKey: UCBIOGYWZSCHHU-ZSTWXAJCSA-N
• XLogP: 4.97
• TPSA: 119.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?

The IUPAC name of 4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid (CID 155326265) is 4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid.

What is the SMILES notation for 4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?

The canonical SMILES for 4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid is C[C@]1(CCC(=O)Nc2nccs2)NCCc2cc(OCC3CCCO3)c(Oc3ccc(C(=O)O)cc3)cc21.

What is the InChIKey of 4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?

The InChIKey is UCBIOGYWZSCHHU-ZSTWXAJCSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-28(10-8-25(32)31-27-29-12-14-38-27)22-16-24(37-20-6-4-18(5-7-20)26(33)34)23(15-19(22)9-11-30-28)36-17-21-3-2-13-35-21/h4-7,12,14-16,21,30H,2-3,8-11,13,17H2,1H3,(H,33,34)(H,29,31,32)/t21?,28-/m1/s1.

What are the key properties of 4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid?

4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid has a molecular weight of 537.64 g/mol, XLogP of 4.97, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid is sourced from PubChem (CID 155326265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).